MMsINC Database Search


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MMsINC code: MMs02874758

Type: Ionized
Formula: C₁₈H₁₇O₄-

SMILES:

OCCCc1ccccc1-c1ccccc1CC(=O)C(=O)[O-]

InChI:

InChI=1/C18H18O4/c19-11-5-8-13-6-1-3-9-15(13)16-10-4-2-7-14(16)12-17(20)18(21)22/h1-4,6-7,9-10,19H,5,8,11-12H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9343 kcal/mol

Physical Properties
Molecular Weight: 297.33 g/mol	logS: -4.46819	SlogP: 1.13994	Reactive groups: 0

Topological Properties
Globularity: 0.284038	Sterimol/B1: 2.56518	Sterimol/B2: 2.86461	Sterimol/B3: 5.43718
Sterimol/B4: 9.65442	Sterimol/L: 13.4863

Surface and Volume Properties
Accessible surface: 518.962	Positive charged surface: 300.672	Negative charged surface: 218.29	Volume: 288.625
Hydrophobic surface: 359.445	Hydrophilic surface: 159.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02874757
PUBCHEM-ZINC02135323